REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kwl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSMDNDEI FSKVRSIISE QLDKKEDEIT TDSRFVEDLN ADSLDIYELL DATA SEQUENCE YLLEEAFDDK IPENEANEFE TVGDVVNFIK KRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 P HA 0.118 4.546 4.420 0.013 0.000 0.288 2 P C 0.020 177.332 177.300 0.021 0.000 1.291 2 P CA -0.412 62.696 63.100 0.013 0.000 0.766 2 P CB 0.791 32.497 31.700 0.010 0.000 1.242 3 G N -2.475 106.340 108.800 0.026 0.000 2.145 3 G HA2 -0.199 3.790 3.960 0.047 0.000 0.145 3 G HA3 -0.199 3.788 3.960 0.044 0.000 0.145 3 G C -1.032 173.895 174.900 0.046 0.000 1.017 3 G CA -0.524 44.601 45.100 0.042 0.000 0.682 3 G HN 0.134 8.437 8.290 0.022 0.000 0.504 4 S N 0.448 116.169 115.700 0.034 0.000 2.622 4 S HA 0.116 4.607 4.470 0.035 0.000 0.283 4 S C -1.453 173.164 174.600 0.029 0.000 1.197 4 S CA -0.313 57.905 58.200 0.030 0.000 1.146 4 S CB 1.023 64.235 63.200 0.020 0.000 1.007 4 S HN -0.217 8.110 8.310 0.027 0.000 0.478 5 M N 4.559 124.181 119.600 0.038 0.000 2.822 5 M HA 0.062 4.557 4.480 0.025 0.000 0.275 5 M C -1.352 174.975 176.300 0.046 0.000 1.084 5 M CA 0.159 55.479 55.300 0.034 0.000 0.814 5 M CB 3.338 35.954 32.600 0.028 0.000 1.693 5 M HN -0.307 8.221 8.290 0.049 -0.209 0.531 6 D N 3.055 123.476 120.400 0.035 0.000 2.190 6 D HA -0.410 4.253 4.640 0.039 0.000 0.200 6 D C 0.743 177.083 176.300 0.066 0.000 0.992 6 D CA 3.772 57.796 54.000 0.041 0.000 0.854 6 D CB 0.025 40.841 40.800 0.026 0.000 0.936 6 D HN 0.327 8.712 8.370 0.025 0.000 0.462 7 N N -1.681 117.054 118.700 0.058 0.000 2.061 7 N HA -0.316 4.454 4.740 0.051 0.000 0.193 7 N C 1.163 176.762 175.510 0.148 0.000 1.030 7 N CA 2.927 56.017 53.050 0.066 0.000 0.856 7 N CB -0.162 38.342 38.487 0.028 0.000 1.023 7 N HN 0.115 8.493 8.380 0.041 0.027 0.424 8 D N -4.295 116.218 120.400 0.188 0.000 2.325 8 D HA 0.095 5.077 4.640 0.569 0.000 0.225 8 D C 0.389 176.896 176.300 0.346 0.000 1.096 8 D CA 0.728 54.978 54.000 0.416 0.000 0.844 8 D CB -0.547 40.445 40.800 0.320 0.000 0.925 8 D HN -0.405 8.042 8.370 0.127 0.000 0.513 9 E N -1.186 119.117 120.200 0.172 0.000 2.389 9 E HA 0.009 4.335 4.350 -0.041 0.000 0.199 9 E C 1.046 177.654 176.600 0.015 0.000 0.978 9 E CA 0.411 56.831 56.400 0.034 0.000 0.912 9 E CB 0.826 30.541 29.700 0.026 0.000 0.907 9 E HN -0.260 7.953 8.360 0.164 0.246 0.494 10 I N 0.661 121.298 120.570 0.112 0.000 2.133 10 I HA -0.449 3.754 4.170 0.055 0.000 0.238 10 I C 1.261 177.446 176.117 0.113 0.000 1.074 10 I CA 4.600 65.962 61.300 0.104 0.000 1.342 10 I CB 0.005 38.079 38.000 0.122 0.000 1.053 10 I HN -0.132 8.179 8.210 0.168 0.000 0.404 11 F N -1.923 118.043 119.950 0.027 0.000 2.234 11 F HA -0.336 4.217 4.527 0.043 0.000 0.299 11 F C 1.221 177.039 175.800 0.030 0.000 1.087 11 F CA 2.932 60.953 58.000 0.035 0.000 1.340 11 F CB -0.989 38.033 39.000 0.037 0.000 1.031 11 F HN -0.245 8.392 8.300 0.560 0.000 0.500 12 S N 0.533 115.580 115.700 -1.089 0.000 2.357 12 S HA -0.379 3.587 4.470 -1.046 -0.123 0.221 12 S C 1.891 176.275 174.600 -0.359 0.000 1.031 12 S CA 3.194 60.844 58.200 -0.917 0.000 0.982 12 S CB -0.195 62.538 63.200 -0.778 0.000 0.853 12 S HN -0.378 7.416 8.310 -0.823 0.022 0.458 13 K N 1.785 122.056 120.400 -0.216 0.000 2.026 13 K HA -0.324 3.934 4.320 -0.103 0.000 0.208 13 K C 2.330 178.887 176.600 -0.071 0.000 1.048 13 K CA 3.061 59.284 56.287 -0.105 0.000 0.929 13 K CB -0.091 32.377 32.500 -0.054 0.000 0.713 13 K HN -0.173 7.830 8.250 -0.209 0.121 0.439 14 V N -1.687 118.198 119.914 -0.048 0.000 2.343 14 V HA -0.440 3.682 4.120 0.003 0.000 0.247 14 V C 2.219 178.304 176.094 -0.015 0.000 1.051 14 V CA 3.340 65.636 62.300 -0.006 0.000 1.036 14 V CB -0.418 31.430 31.823 0.041 0.000 0.654 14 V HN -0.227 7.932 8.190 -0.051 0.000 0.451 15 R N -1.203 119.269 120.500 -0.047 0.000 2.148 15 R HA -0.317 4.025 4.340 0.004 0.000 0.227 15 R C 2.115 178.388 176.300 -0.045 0.000 1.103 15 R CA 3.005 59.084 56.100 -0.035 0.000 0.983 15 R CB -0.369 29.896 30.300 -0.058 0.000 0.874 15 R HN -0.525 7.691 8.270 -0.091 0.000 0.451 16 S N -2.022 113.635 115.700 -0.071 0.000 2.419 16 S HA -0.229 4.207 4.470 -0.055 0.000 0.235 16 S C 1.075 175.657 174.600 -0.030 0.000 1.019 16 S CA 3.114 61.281 58.200 -0.056 0.000 0.982 16 S CB -0.339 62.822 63.200 -0.065 0.000 0.789 16 S HN -0.215 7.909 8.310 -0.099 0.126 0.490 17 I N -0.647 119.910 120.570 -0.021 0.000 2.235 17 I HA -0.324 3.840 4.170 -0.010 0.000 0.241 17 I C 1.916 178.031 176.117 -0.003 0.000 1.085 17 I CA 3.501 64.795 61.300 -0.009 0.000 1.378 17 I CB 0.583 38.581 38.000 -0.003 0.000 1.076 17 I HN -0.855 7.190 8.210 -0.024 0.151 0.415 18 I N -2.549 118.022 120.570 0.002 0.000 2.493 18 I HA -0.328 3.847 4.170 0.009 0.000 0.254 18 I C 1.264 177.385 176.117 0.007 0.000 1.160 18 I CA 2.931 64.236 61.300 0.009 0.000 1.445 18 I CB -0.730 37.282 38.000 0.020 0.000 1.086 18 I HN -0.841 7.371 8.210 0.002 0.000 0.433 19 S N 0.726 116.426 115.700 0.000 0.000 2.423 19 S HA -0.534 3.939 4.470 0.005 0.000 0.238 19 S C 1.644 176.244 174.600 -0.000 0.000 1.028 19 S CA 3.168 61.367 58.200 -0.001 0.000 1.000 19 S CB -0.483 62.709 63.200 -0.013 0.000 0.797 19 S HN 0.514 8.694 8.310 -0.005 0.126 0.487 20 E N 1.447 121.646 120.200 -0.002 0.000 2.023 20 E HA -0.341 4.008 4.350 -0.002 0.000 0.196 20 E C 2.026 178.628 176.600 0.003 0.000 1.003 20 E CA 2.638 59.038 56.400 -0.001 0.000 0.809 20 E CB -0.084 29.615 29.700 -0.001 0.000 0.755 20 E HN -0.727 7.594 8.360 -0.003 0.037 0.449 21 Q N -1.975 117.828 119.800 0.005 0.000 2.134 21 Q HA -0.134 4.210 4.340 0.006 0.000 0.195 21 Q C 2.089 178.096 176.000 0.010 0.000 0.958 21 Q CA 1.703 57.510 55.803 0.007 0.000 0.840 21 Q CB 0.425 29.168 28.738 0.008 0.000 0.918 21 Q HN -0.379 7.895 8.270 0.005 0.000 0.467 22 L N -1.950 119.281 121.223 0.013 0.000 2.131 22 L HA -0.207 4.145 4.340 0.019 0.000 0.210 22 L C -0.047 176.832 176.870 0.014 0.000 1.092 22 L CA 2.024 56.875 54.840 0.018 0.000 0.759 22 L CB 0.182 42.256 42.059 0.024 0.000 0.903 22 L HN 0.171 8.312 8.230 0.013 0.096 0.435 23 D N -4.517 115.889 120.400 0.010 0.000 2.882 23 D HA -0.398 4.366 4.640 0.005 -0.122 0.229 23 D C -1.226 175.079 176.300 0.010 0.000 1.167 23 D CA 1.526 55.531 54.000 0.008 0.000 0.759 23 D CB -1.134 39.670 40.800 0.007 0.000 1.088 23 D HN -0.322 7.913 8.370 0.008 0.140 0.425 24 K N -2.053 118.355 120.400 0.013 0.000 2.303 24 K HA 0.141 4.470 4.320 0.015 0.000 0.233 24 K C -0.776 175.834 176.600 0.016 0.000 1.046 24 K CA -1.444 54.852 56.287 0.017 0.000 0.895 24 K CB 2.098 34.612 32.500 0.024 0.000 1.220 24 K HN -0.240 7.986 8.250 0.013 0.032 0.470 25 K N 0.650 121.063 120.400 0.022 0.000 2.159 25 K HA 0.168 4.495 4.320 0.013 0.000 0.266 25 K C 1.144 177.771 176.600 0.045 0.000 0.975 25 K CA -1.388 54.913 56.287 0.025 0.000 0.865 25 K CB 1.080 33.597 32.500 0.027 0.000 1.087 25 K HN 0.083 8.348 8.250 0.024 0.000 0.446 26 E N 3.366 123.591 120.200 0.042 0.000 2.338 26 E HA -0.373 4.038 4.350 0.100 0.000 0.197 26 E C 0.233 176.953 176.600 0.201 0.000 1.007 26 E CA 2.490 58.949 56.400 0.097 0.000 0.849 26 E CB -0.292 29.393 29.700 -0.025 0.000 0.774 26 E HN 0.585 8.952 8.360 0.011 0.000 0.506 27 D N -1.057 119.429 120.400 0.143 0.000 2.324 27 D HA -0.035 4.715 4.640 0.184 0.000 0.235 27 D C 0.080 176.427 176.300 0.079 0.000 1.095 27 D CA 0.128 54.208 54.000 0.133 0.000 0.871 27 D CB -0.527 40.332 40.800 0.098 0.000 0.906 27 D HN -0.056 8.314 8.370 0.095 0.056 0.522 28 E N -1.340 118.903 120.200 0.071 0.000 2.494 28 E HA 0.029 4.397 4.350 0.031 0.000 0.193 28 E C -0.313 176.305 176.600 0.030 0.000 1.074 28 E CA -0.616 55.809 56.400 0.041 0.000 0.867 28 E CB -0.078 29.643 29.700 0.036 0.000 0.924 28 E HN -0.602 7.613 8.360 0.087 0.197 0.502 29 I N 1.094 121.689 120.570 0.041 0.000 2.978 29 I HA -0.240 3.936 4.170 0.010 0.000 0.293 29 I C 0.336 176.442 176.117 -0.018 0.000 1.218 29 I CA 1.265 62.571 61.300 0.010 0.000 1.393 29 I CB -1.766 36.233 38.000 -0.001 0.000 1.394 29 I HN -0.709 7.442 8.210 0.070 0.101 0.541 30 T N 5.792 120.322 114.554 -0.040 0.000 2.830 30 T HA 0.187 4.507 4.350 -0.049 0.000 0.322 30 T C -1.067 173.583 174.700 -0.083 0.000 1.501 30 T CA -1.212 60.857 62.100 -0.051 0.000 1.036 30 T CB 1.486 70.333 68.868 -0.035 0.000 1.379 30 T HN -0.404 7.808 8.240 -0.046 0.000 0.493 31 T N 2.375 116.878 114.554 -0.085 0.000 3.113 31 T HA 0.048 4.308 4.350 -0.150 0.000 0.256 31 T C -0.226 174.415 174.700 -0.099 0.000 1.131 31 T CA -0.072 61.962 62.100 -0.111 0.000 1.074 31 T CB 0.011 68.822 68.868 -0.096 0.000 0.944 31 T HN 0.349 8.548 8.240 -0.068 0.000 0.516 32 D N 0.193 120.550 120.400 -0.072 0.000 2.358 32 D HA 0.123 4.727 4.640 -0.061 0.000 0.224 32 D C -0.722 175.545 176.300 -0.056 0.000 1.123 32 D CA 0.888 54.853 54.000 -0.058 0.000 0.833 32 D CB 0.635 41.411 40.800 -0.039 0.000 0.946 32 D HN -0.540 7.730 8.370 -0.063 0.063 0.505 33 S N -1.143 114.512 115.700 -0.074 0.000 2.811 33 S HA 0.114 4.561 4.470 -0.039 0.000 0.237 33 S C -0.855 173.690 174.600 -0.091 0.000 1.038 33 S CA 0.954 59.118 58.200 -0.061 0.000 0.881 33 S CB 1.499 64.673 63.200 -0.044 0.000 0.815 33 S HN -0.771 7.389 8.310 -0.094 0.093 0.582 34 R N -1.804 118.591 120.500 -0.175 0.000 3.724 34 R HA -0.463 3.566 4.340 -0.518 0.000 0.538 34 R C 0.071 176.250 176.300 -0.201 0.000 0.241 34 R CA 1.365 57.274 56.100 -0.319 0.000 1.673 34 R CB -0.816 29.333 30.300 -0.251 0.000 1.001 34 R HN -0.774 7.387 8.270 -0.180 0.000 0.567 35 F N -2.130 117.809 119.950 -0.019 0.000 2.234 35 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 35 F C 2.187 177.989 175.800 0.003 0.000 1.087 35 F CA 3.234 61.232 58.000 -0.003 0.000 1.340 35 F CB -0.696 38.308 39.000 0.006 0.000 1.031 35 F HN 0.273 8.203 8.300 -0.616 0.000 0.500 36 V N -3.366 116.637 119.914 0.148 0.000 2.287 36 V HA -0.363 3.970 4.120 0.103 -0.152 0.248 36 V C 1.328 177.459 176.094 0.061 0.000 1.053 36 V CA 2.730 65.083 62.300 0.089 0.000 1.027 36 V CB 0.003 31.855 31.823 0.048 0.000 0.646 36 V HN -0.698 7.531 8.190 0.098 0.020 0.447 37 E N -1.597 118.625 120.200 0.037 0.000 2.030 37 E HA -0.131 4.235 4.350 0.027 0.000 0.189 37 E C 2.462 179.087 176.600 0.042 0.000 0.974 37 E CA 1.992 58.408 56.400 0.027 0.000 0.807 37 E CB 0.237 29.939 29.700 0.004 0.000 0.771 37 E HN -0.584 7.787 8.360 0.019 0.000 0.451 38 D N -0.647 119.782 120.400 0.048 0.000 2.095 38 D HA -0.142 4.529 4.640 0.052 0.000 0.192 38 D C 1.173 177.531 176.300 0.097 0.000 0.990 38 D CA 2.940 56.982 54.000 0.069 0.000 0.836 38 D CB 0.369 41.215 40.800 0.077 0.000 0.979 38 D HN -0.254 8.133 8.370 0.029 0.000 0.447 39 L N -1.096 120.218 121.223 0.152 0.000 2.475 39 L HA -0.014 4.386 4.340 0.100 0.000 0.253 39 L C 0.004 176.926 176.870 0.087 0.000 1.198 39 L CA 0.307 55.225 54.840 0.130 0.000 0.814 39 L CB 1.120 43.280 42.059 0.169 0.000 1.134 39 L HN -0.622 7.649 8.230 0.205 0.082 0.478 40 N N -1.590 117.145 118.700 0.057 0.000 2.376 40 N HA 0.030 4.796 4.740 0.044 0.000 0.249 40 N C -1.225 174.307 175.510 0.037 0.000 1.140 40 N CA -0.561 52.514 53.050 0.042 0.000 0.870 40 N CB -0.134 38.369 38.487 0.028 0.000 1.124 40 N HN 0.171 8.579 8.380 0.047 0.000 0.505 41 A N -1.729 121.121 122.820 0.050 0.000 2.524 41 A HA 0.198 4.540 4.320 0.036 0.000 0.303 41 A C -3.099 174.529 177.584 0.073 0.000 1.195 41 A CA -0.656 51.406 52.037 0.042 0.000 0.651 41 A CB 1.842 20.850 19.000 0.013 0.000 1.323 41 A HN -0.939 7.160 8.150 0.074 0.095 0.479 42 D N -2.927 117.511 120.400 0.063 0.000 2.384 42 D HA 0.298 5.019 4.640 0.136 0.000 0.250 42 D C 1.218 177.581 176.300 0.106 0.000 1.029 42 D CA -2.406 51.653 54.000 0.098 0.000 0.990 42 D CB 2.405 43.246 40.800 0.069 0.000 1.175 42 D HN -0.094 8.300 8.370 0.040 0.000 0.532 43 S N 0.935 116.746 115.700 0.186 0.000 2.440 43 S HA -0.313 4.278 4.470 0.202 0.000 0.240 43 S C 1.738 176.416 174.600 0.129 0.000 1.014 43 S CA 2.760 61.089 58.200 0.215 0.000 0.980 43 S CB -0.017 63.354 63.200 0.286 0.000 0.775 43 S HN 0.231 8.660 8.310 0.197 0.000 0.499 44 L N 0.135 121.412 121.223 0.089 0.000 1.990 44 L HA -0.351 4.020 4.340 0.052 0.000 0.213 44 L C 2.219 179.125 176.870 0.061 0.000 1.072 44 L CA 2.598 57.471 54.840 0.056 0.000 0.755 44 L CB -0.661 41.412 42.059 0.023 0.000 0.889 44 L HN -0.286 7.947 8.230 0.085 0.048 0.432 45 D N -3.174 117.246 120.400 0.033 0.000 2.234 45 D HA -0.061 4.601 4.640 0.038 0.000 0.205 45 D C 2.314 178.612 176.300 -0.004 0.000 0.962 45 D CA 2.377 56.388 54.000 0.018 0.000 0.855 45 D CB 0.290 41.087 40.800 -0.005 0.000 0.951 45 D HN -0.629 7.756 8.370 0.025 0.000 0.500 46 I N 0.046 120.573 120.570 -0.071 0.000 2.676 46 I HA -0.361 3.659 4.170 -0.250 0.000 0.259 46 I C 1.364 177.455 176.117 -0.043 0.000 1.194 46 I CA 1.399 62.566 61.300 -0.222 0.000 1.473 46 I CB -1.299 36.296 38.000 -0.674 0.000 1.096 46 I HN -0.688 7.362 8.210 -0.050 0.130 0.443 47 Y N 1.122 121.403 120.300 -0.032 0.000 2.081 47 Y HA -0.626 3.958 4.550 0.058 0.000 0.280 47 Y C 1.624 177.577 175.900 0.087 0.000 1.163 47 Y CA 5.201 63.320 58.100 0.032 0.000 1.135 47 Y CB -0.295 38.175 38.460 0.017 0.000 0.970 47 Y HN 0.165 8.530 8.280 0.195 0.031 0.498 48 E N -2.227 118.167 120.200 0.322 0.000 2.152 48 E HA -0.339 4.293 4.350 0.470 0.000 0.192 48 E C 2.286 178.952 176.600 0.111 0.000 0.983 48 E CA 2.483 59.059 56.400 0.293 0.000 0.818 48 E CB -0.564 29.282 29.700 0.244 0.000 0.758 48 E HN -0.221 8.332 8.360 0.322 0.000 0.467 49 L N 0.030 121.274 121.223 0.034 0.000 1.955 49 L HA -0.274 4.051 4.340 -0.026 0.000 0.213 49 L C 2.195 179.049 176.870 -0.026 0.000 1.072 49 L CA 3.235 58.059 54.840 -0.027 0.000 0.755 49 L CB -0.488 41.519 42.059 -0.087 0.000 0.888 49 L HN -0.774 7.364 8.230 0.039 0.116 0.432 50 L N -4.779 116.436 121.223 -0.014 0.000 2.109 50 L HA -0.270 4.105 4.340 0.057 0.000 0.207 50 L C 1.654 178.529 176.870 0.007 0.000 1.086 50 L CA 3.508 58.367 54.840 0.032 0.000 0.760 50 L CB -1.440 40.676 42.059 0.096 0.000 0.910 50 L HN -0.169 8.038 8.230 -0.038 0.000 0.437 51 Y N 1.762 121.961 120.300 -0.169 0.000 2.114 51 Y HA -0.217 4.447 4.550 -0.215 -0.243 0.282 51 Y C 1.815 177.636 175.900 -0.131 0.000 1.165 51 Y CA 1.861 59.842 58.100 -0.199 0.000 1.148 51 Y CB -0.351 37.951 38.460 -0.264 0.000 0.972 51 Y HN -0.236 8.060 8.280 0.028 0.000 0.504 52 L N -3.565 117.427 121.223 -0.385 0.000 2.240 52 L HA -0.232 3.682 4.340 -0.711 0.000 0.211 52 L C 2.087 178.739 176.870 -0.364 0.000 1.106 52 L CA 2.352 56.908 54.840 -0.474 0.000 0.793 52 L CB -0.465 41.410 42.059 -0.307 0.000 0.927 52 L HN -0.229 7.905 8.230 -0.161 0.000 0.446 53 L N -0.667 120.402 121.223 -0.258 0.000 2.017 53 L HA -0.361 3.737 4.340 -0.404 0.000 0.208 53 L C 2.247 178.768 176.870 -0.581 0.000 1.073 53 L CA 3.209 57.858 54.840 -0.318 0.000 0.745 53 L CB -0.286 41.762 42.059 -0.019 0.000 0.894 53 L HN -0.432 7.576 8.230 -0.168 0.121 0.432 54 E N -0.734 119.328 120.200 -0.230 0.000 2.153 54 E HA -0.376 4.121 4.350 0.145 -0.060 0.194 54 E C 1.684 178.148 176.600 -0.227 0.000 0.988 54 E CA 2.674 59.017 56.400 -0.095 0.000 0.811 54 E CB -0.567 29.140 29.700 0.011 0.000 0.746 54 E HN 0.405 8.687 8.360 -0.130 0.000 0.466 55 E N -0.380 119.635 120.200 -0.308 0.000 2.204 55 E HA -0.246 4.003 4.350 -0.168 0.000 0.195 55 E C 0.737 177.157 176.600 -0.300 0.000 0.990 55 E CA 2.136 58.374 56.400 -0.270 0.000 0.821 55 E CB -0.378 29.123 29.700 -0.331 0.000 0.750 55 E HN -0.555 7.483 8.360 -0.341 0.117 0.477 56 A N -2.576 119.929 122.820 -0.526 0.000 2.067 56 A HA -0.121 4.025 4.320 -0.289 0.000 0.217 56 A C 0.593 177.963 177.584 -0.356 0.000 1.156 56 A CA 1.869 53.598 52.037 -0.514 0.000 0.683 56 A CB -0.012 18.577 19.000 -0.684 0.000 0.808 56 A HN -0.535 7.070 8.150 -0.674 0.140 0.455 57 F N -3.778 116.160 119.950 -0.020 0.000 2.704 57 F HA 0.142 4.665 4.527 -0.007 0.000 0.304 57 F C -0.715 175.079 175.800 -0.011 0.000 1.094 57 F CA -1.248 56.747 58.000 -0.008 0.000 1.275 57 F CB 0.542 39.545 39.000 0.005 0.000 1.073 57 F HN -0.572 7.195 8.300 -0.607 0.169 0.586 58 D N -2.439 118.001 120.400 0.068 0.000 3.187 58 D HA -0.357 4.284 4.640 0.002 0.000 0.244 58 D C -1.865 174.475 176.300 0.066 0.000 1.114 58 D CA 1.301 55.326 54.000 0.041 0.000 0.920 58 D CB -1.661 39.161 40.800 0.038 0.000 0.970 58 D HN -0.227 7.951 8.370 -0.037 0.169 0.418 59 D N -4.249 116.189 120.400 0.063 0.000 2.787 59 D HA 0.127 4.792 4.640 0.042 0.000 0.215 59 D C -1.984 174.336 176.300 0.034 0.000 1.246 59 D CA -1.285 52.751 54.000 0.059 0.000 0.798 59 D CB 2.491 43.347 40.800 0.093 0.000 1.649 59 D HN -0.616 7.780 8.370 0.042 0.000 0.507 60 K N 0.293 120.701 120.400 0.014 0.000 2.368 60 K HA 0.052 4.582 4.320 0.007 -0.206 0.282 60 K C 0.682 177.248 176.600 -0.058 0.000 1.035 60 K CA -0.353 55.929 56.287 -0.007 0.000 0.973 60 K CB 0.411 32.907 32.500 -0.006 0.000 0.957 60 K HN 0.115 8.375 8.250 0.016 0.000 0.474 61 I N 5.336 125.853 120.570 -0.088 0.000 2.162 61 I HA -0.130 3.848 4.170 -0.321 0.000 0.238 61 I C -0.989 174.979 176.117 -0.248 0.000 1.076 61 I CA 3.990 65.155 61.300 -0.224 0.000 1.353 61 I CB -2.388 35.511 38.000 -0.168 0.000 1.063 61 I HN 0.407 8.878 8.210 -0.045 -0.287 0.408 62 P HA -0.083 4.310 4.420 -0.046 0.000 0.239 62 P C -0.311 176.962 177.300 -0.045 0.000 1.184 62 P CA 2.099 65.163 63.100 -0.060 0.000 0.760 62 P CB -0.512 31.176 31.700 -0.020 0.000 0.884 63 E N -2.303 117.864 120.200 -0.056 0.000 2.307 63 E HA -0.040 4.302 4.350 -0.013 0.000 0.192 63 E C 0.648 177.232 176.600 -0.026 0.000 0.967 63 E CA 0.496 56.880 56.400 -0.026 0.000 1.042 63 E CB 0.531 30.224 29.700 -0.012 0.000 1.126 63 E HN -0.439 7.682 8.360 -0.076 0.194 0.484 64 N N -0.188 118.492 118.700 -0.033 0.000 2.083 64 N HA -0.168 4.581 4.740 0.015 0.000 0.190 64 N C 2.611 178.120 175.510 -0.001 0.000 1.047 64 N CA 2.858 55.906 53.050 -0.004 0.000 0.845 64 N CB 0.477 38.971 38.487 0.011 0.000 1.025 64 N HN -0.197 8.049 8.380 -0.041 0.109 0.428 65 E N 0.953 121.070 120.200 -0.138 0.000 2.160 65 E HA -0.307 4.103 4.350 0.100 0.000 0.195 65 E C 2.287 178.705 176.600 -0.304 0.000 0.991 65 E CA 3.050 59.226 56.400 -0.374 0.000 0.810 65 E CB -0.421 28.511 29.700 -1.280 0.000 0.742 65 E HN -0.371 7.883 8.360 -0.178 0.000 0.466 66 A N -1.953 120.749 122.820 -0.197 0.000 2.084 66 A HA -0.275 4.079 4.320 0.057 0.000 0.221 66 A C 1.961 179.584 177.584 0.064 0.000 1.161 66 A CA 2.762 54.790 52.037 -0.015 0.000 0.653 66 A CB -1.037 17.959 19.000 -0.008 0.000 0.802 66 A HN 0.110 8.112 8.150 -0.216 0.019 0.457 67 N N -1.638 117.108 118.700 0.076 0.000 2.272 67 N HA -0.248 4.539 4.740 0.078 0.000 0.185 67 N C 0.888 176.496 175.510 0.163 0.000 1.014 67 N CA 2.471 55.588 53.050 0.111 0.000 0.870 67 N CB 0.478 39.034 38.487 0.115 0.000 0.975 67 N HN -0.214 8.028 8.380 0.049 0.167 0.433 68 E N -3.303 117.043 120.200 0.243 0.000 3.956 68 E HA 0.121 4.577 4.350 0.178 0.000 0.177 68 E C -2.044 174.675 176.600 0.197 0.000 1.028 68 E CA -0.985 55.575 56.400 0.268 0.000 1.463 68 E CB 0.339 30.299 29.700 0.433 0.000 1.145 68 E HN -0.147 8.207 8.360 0.238 0.149 0.423 69 F N -0.240 119.630 119.950 -0.133 0.000 2.432 69 F HA 0.120 4.487 4.527 -0.384 -0.070 0.329 69 F C -0.082 175.639 175.800 -0.133 0.000 1.076 69 F CA -0.142 57.718 58.000 -0.234 0.000 1.018 69 F CB 1.758 40.630 39.000 -0.213 0.000 1.201 69 F HN -0.833 7.502 8.300 0.220 0.097 0.489 70 E N 1.004 121.017 120.200 -0.312 0.000 2.932 70 E HA 0.037 4.309 4.350 -0.129 0.000 0.275 70 E C -1.943 174.446 176.600 -0.350 0.000 1.151 70 E CA 0.703 56.966 56.400 -0.228 0.000 1.978 70 E CB 1.433 31.045 29.700 -0.147 0.000 2.499 70 E HN 0.410 8.329 8.360 -0.709 0.015 1.028 71 T N -6.218 108.076 114.554 -0.433 0.000 2.716 71 T HA 0.220 4.249 4.350 -0.536 0.000 0.286 71 T C 1.123 175.504 174.700 -0.533 0.000 1.052 71 T CA -2.019 59.798 62.100 -0.472 0.000 1.024 71 T CB 2.885 71.559 68.868 -0.323 0.000 1.349 71 T HN -0.740 7.411 8.240 -0.411 -0.157 0.525 72 V N 1.594 121.201 119.914 -0.511 0.000 2.324 72 V HA -0.484 3.490 4.120 -0.243 0.000 0.250 72 V C 1.941 177.930 176.094 -0.174 0.000 1.060 72 V CA 4.547 66.668 62.300 -0.299 0.000 1.042 72 V CB -0.297 31.423 31.823 -0.172 0.000 0.650 72 V HN 0.521 8.366 8.190 -0.576 0.000 0.450 73 G N -2.441 106.259 108.800 -0.167 0.000 2.503 73 G HA2 -0.427 3.498 3.960 -0.057 0.000 0.221 73 G HA3 -0.427 3.472 3.960 -0.101 0.000 0.221 73 G C 0.960 175.804 174.900 -0.093 0.000 1.131 73 G CA 2.318 47.357 45.100 -0.102 0.000 0.756 73 G HN 0.284 8.446 8.290 -0.198 0.009 0.572 74 D N 1.404 121.689 120.400 -0.191 0.000 2.097 74 D HA -0.265 4.379 4.640 0.006 0.000 0.197 74 D C 2.542 178.788 176.300 -0.091 0.000 0.984 74 D CA 3.330 57.224 54.000 -0.176 0.000 0.826 74 D CB -0.404 40.133 40.800 -0.437 0.000 0.973 74 D HN -0.323 7.749 8.370 -0.285 0.128 0.460 75 V N 0.304 120.098 119.914 -0.200 0.000 2.407 75 V HA -0.423 3.839 4.120 0.237 0.000 0.248 75 V C 1.813 178.022 176.094 0.192 0.000 1.055 75 V CA 3.642 65.992 62.300 0.084 0.000 1.049 75 V CB -0.152 31.735 31.823 0.107 0.000 0.662 75 V HN -0.936 6.956 8.190 -0.379 0.071 0.455 76 V N 0.513 120.494 119.914 0.112 0.000 2.233 76 V HA -0.571 3.647 4.120 0.162 0.000 0.247 76 V C 1.936 178.081 176.094 0.084 0.000 1.050 76 V CA 3.508 65.875 62.300 0.112 0.000 1.010 76 V CB -1.092 30.766 31.823 0.059 0.000 0.637 76 V HN 0.241 8.446 8.190 0.043 0.011 0.444 77 N N -1.234 117.505 118.700 0.064 0.000 2.381 77 N HA -0.329 4.368 4.740 -0.071 0.000 0.182 77 N C 1.869 177.459 175.510 0.134 0.000 1.025 77 N CA 2.800 55.874 53.050 0.041 0.000 0.888 77 N CB -0.228 38.283 38.487 0.040 0.000 0.965 77 N HN -0.574 7.841 8.380 0.059 0.000 0.438 78 F N 1.120 121.082 119.950 0.020 0.000 2.053 78 F HA -0.179 4.360 4.527 0.020 0.000 0.292 78 F C 1.742 177.533 175.800 -0.015 0.000 1.125 78 F CA 3.816 61.839 58.000 0.039 0.000 1.193 78 F CB 0.349 39.439 39.000 0.150 0.000 0.996 78 F HN -0.361 8.060 8.300 0.450 0.149 0.470 79 I N -2.258 118.434 120.570 0.202 0.000 2.567 79 I HA -0.615 3.502 4.170 -0.089 0.000 0.257 79 I C 2.206 178.322 176.117 -0.001 0.000 1.184 79 I CA 3.663 64.984 61.300 0.036 0.000 1.451 79 I CB -0.662 37.393 38.000 0.091 0.000 1.089 79 I HN 0.493 8.881 8.210 0.296 0.000 0.441 80 K N 0.083 120.504 120.400 0.035 0.000 2.001 80 K HA -0.313 4.042 4.320 0.058 0.000 0.208 80 K C 2.081 178.663 176.600 -0.030 0.000 1.048 80 K CA 4.123 60.421 56.287 0.020 0.000 0.932 80 K CB -0.004 32.489 32.500 -0.011 0.000 0.715 80 K HN -0.278 7.880 8.250 0.070 0.134 0.437 81 K N -2.353 118.005 120.400 -0.069 0.000 2.186 81 K HA -0.162 4.114 4.320 -0.073 0.000 0.202 81 K C 2.745 179.272 176.600 -0.122 0.000 1.052 81 K CA 2.115 58.343 56.287 -0.098 0.000 0.965 81 K CB -0.497 31.922 32.500 -0.134 0.000 0.746 81 K HN -0.662 7.547 8.250 -0.068 0.000 0.457 82 R N -1.137 119.270 120.500 -0.154 0.000 2.103 82 R HA -0.282 3.946 4.340 -0.186 0.000 0.242 82 R C 1.736 177.926 176.300 -0.183 0.000 1.142 82 R CA 2.664 58.646 56.100 -0.197 0.000 0.960 82 R CB 0.055 30.195 30.300 -0.267 0.000 0.858 82 R HN 0.150 8.336 8.270 -0.140 0.000 0.439 83 K N -3.220 117.086 120.400 -0.156 0.000 2.190 83 K HA 0.041 4.292 4.320 -0.115 0.000 0.202 83 K C 0.451 177.017 176.600 -0.057 0.000 1.045 83 K CA -0.560 55.661 56.287 -0.109 0.000 0.976 83 K CB 1.506 33.951 32.500 -0.091 0.000 0.849 83 K HN -0.683 7.476 8.250 -0.138 0.009 0.468 84 G N 0.000 108.774 108.800 -0.043 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.942 3.960 -0.030 0.000 0.244 84 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 84 G HN 0.000 8.167 8.290 -0.047 0.095 0.925